3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide

C23H23ClF2N2O4 — CID 143193241

IUPAC3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide
SMILESCOc1cc(NC(=O)C#Cc2ccc(C(F)F)cc2Cl)ccc1OCCN1CCOCC1
InChIInChI=1S/C23H23ClF2N2O4/c1-30-21-15-18(5-6-20(21)32-13-10-28-8-11-31-12-9-28)27-22(29)7-4-16-2-3-17(23(25)26)14-19(16)24/h2-3,5-6,14-15,23H,8-13H2,1H3,(H,27,29)
InChIKeyNVPZTUDVFKWXGH-UHFFFAOYSA-N
MW464.90 g/mol
LogP3.99
Rot. Bonds7

About 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide

3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide (PubChem CID 143193241) has the molecular formula C23H23ClF2N2O4 and a molecular weight of 464.90 g/mol. Its IUPAC name is 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide.

Molecular Properties

Compound Name3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide
PubChem CID143193241
Molecular FormulaC23H23ClF2N2O4
Molecular Weight464.90 g/mol
Exact Mass464.13
IUPAC Name3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide
SMILESCOc1cc(NC(=O)C#Cc2ccc(C(F)F)cc2Cl)ccc1OCCN1CCOCC1
InChIInChI=1S/C23H23ClF2N2O4/c1-30-21-15-18(5-6-20(21)32-13-10-28-8-11-31-12-9-28)27-22(29)7-4-16-2-3-17(23(25)26)14-19(16)24/h2-3,5-6,14-15,23H,8-13H2,1H3,(H,27,29)
InChIKeyNVPZTUDVFKWXGH-UHFFFAOYSA-N
XLogP3.99
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide?
The IUPAC name of 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide (CID 143193241) is 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide.
What is the SMILES notation for 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide?
The canonical SMILES for 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide is COc1cc(NC(=O)C#Cc2ccc(C(F)F)cc2Cl)ccc1OCCN1CCOCC1.
What is the InChIKey of 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide?
The InChIKey is NVPZTUDVFKWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N2O4/c1-30-21-15-18(5-6-20(21)32-13-10-28-8-11-31-12-9-28)27-22(29)7-4-16-2-3-17(23(25)26)14-19(16)24/h2-3,5-6,14-15,23H,8-13H2,1H3,(H,27,29).
What are the key properties of 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide?
3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide has a molecular weight of 464.90 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(difluoromethyl)phenyl]-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-ynamide is sourced from PubChem (CID 143193241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).